
 CHEMBL416435

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.9161    0.6115    0.5297 C   0  0  0  0  0
    3.7051    0.0024   -0.5914 C   0  0  0  0  0
    4.0344    0.7453   -1.7286 C   0  0  0  0  0
    4.7743    0.1637   -2.7571 C   0  0  0  0  0
    5.1916   -1.1657   -2.6573 C   0  0  0  0  0
    4.8743   -1.9338   -1.5283 C   0  0  0  0  0
    4.1318   -1.3319   -0.4990 C   0  0  0  0  0
    5.3487   -3.3224   -1.4246 C   0  0  0  0  0
    6.5871   -3.8390   -1.7734 C   0  0  0  0  0
    6.6897   -5.2407   -1.5213 C   0  0  0  0  0
    5.5339   -5.7286   -0.9530 C   0  0  0  0  0
    4.3177   -4.5606   -0.8165 S   0  0  0  0  0
    5.4032   -7.1399   -0.4962 C   0  0  0  0  0
    6.6347   -7.5683    0.1815 N   0  0  0  0  0
    7.9153   -7.1489   -0.4577 C   0  0  0  0  0
    7.8729   -6.1582   -1.6833 C   0  0  0  0  0
    7.7394   -6.8497   -3.0426 C   0  0  0  0  0
    7.5400   -6.0950   -4.2173 C   0  0  0  0  0
    7.4438   -6.7213   -5.4526 C   0  0  0  0  0
    7.5592   -8.0996   -5.5619 C   0  0  0  0  0
    7.7921   -8.8696   -4.4319 C   0  0  0  0  0
    7.9082   -8.2508   -3.1708 C   0  0  0  0  0
    8.1859   -9.1345   -1.9787 C   0  0  0  0  0
    8.7762   -8.3644   -0.8066 C   0  0  0  0  0
    7.4490   -8.6537   -6.8070 O   0  0  0  0  0
    7.2358   -5.9647   -6.5699 O   0  0  0  0  0
    2.6254    1.6424    0.3030 H   0  0  0  0  0
    3.5128    0.6232    1.4474 H   0  0  0  0  0
    2.0006    0.0364    0.7026 H   0  0  0  0  0
    3.7184    1.7816   -1.8212 H   0  0  0  0  0
    5.0265    0.7452   -3.6401 H   0  0  0  0  0
    5.7603   -1.5999   -3.4759 H   0  0  0  0  0
    3.8894   -1.8991    0.3981 H   0  0  0  0  0
    7.3908   -3.2314   -2.1718 H   0  0  0  0  0
    4.5649   -7.2578    0.1986 H   0  0  0  0  0
    5.2077   -7.7892   -1.3578 H   0  0  0  0  0
    6.6053   -8.5687    0.3560 H   0  0  0  0  0
    8.4374   -6.6102    0.3455 H   0  0  0  0  0
    8.8048   -5.5774   -1.6936 H   0  0  0  0  0
    7.4518   -5.0131   -4.1834 H   0  0  0  0  0
    7.8981   -9.9475   -4.5120 H   0  0  0  0  0
    7.2519   -9.6276   -1.6849 H   0  0  0  0  0
    8.8948   -9.9224   -2.2619 H   0  0  0  0  0
    9.7895   -8.0251   -1.0607 H   0  0  0  0  0
    8.8835   -9.0291    0.0592 H   0  0  0  0  0
    7.5420   -9.6175   -6.7177 H   0  0  0  0  0
    7.1888   -6.6147   -7.2988 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 23 22  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL416435

>  <PubChem CID>
10666423

>  <Formula>
C22H21NO2S

>  <Molecular Weight>
363.475000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2=CC3=C(S2)CNC4C3C5=CC(=C(C=C5CC4)O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2=CC3=C(S2)CN[C@@H]4[C@@H]3C5=CC(=C(C=C5CC4)O)O

>  <InChI Std. ID>
InChI=1S/C22H21NO2S/c1-12-3-2-4-14(7-12)20-10-16-21(26-20)11-23-17-6-5-13-8-18(24)19(25)9-15(13)22(16)17/h2-4,7-10,17,22-25H,5-6,11H2,1H3/t17-,22+/m0/s1

>  <InChI Key>
GKLDXZHGPYSMOV-HTAPYJJXSA-N

